4-(3,5-dimethoxyphenyl)-N-ethyl-5-[2-[3-fluoro-4-[1-(2-methoxyethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-oxazol-2-amine

C31H37FN6O5 — CID 25218226

About 4-(3,5-dimethoxyphenyl)-N-ethyl-5-[2-[3-fluoro-4-[1-(2-methoxyethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-oxazol-2-amine

4-(3,5-dimethoxyphenyl)-N-ethyl-5-[2-[3-fluoro-4-[1-(2-methoxyethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-oxazol-2-amine (PubChem CID 25218226) has the molecular formula C31H37FN6O5 and a molecular weight of 592.67 g/mol. Its IUPAC name is 4-(3,5-dimethoxyphenyl)-N-ethyl-5-[2-[3-fluoro-4-[1-(2-methoxyethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-oxazol-2-amine.

Molecular Properties

• Compound Name: 4-(3,5-dimethoxyphenyl)-N-ethyl-5-[2-[3-fluoro-4-[1-(2-methoxyethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-oxazol-2-amine
• PubChem CID: 25218226
• Molecular Formula: C31H37FN6O5
• Molecular Weight: 592.67 g/mol
• Exact Mass: 592.28
• IUPAC Name: 4-(3,5-dimethoxyphenyl)-N-ethyl-5-[2-[3-fluoro-4-[1-(2-methoxyethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-oxazol-2-amine
• SMILES: CCNc1nc(-c2cc(OC)cc(OC)c2)c(-c2ccnc(Nc3ccc(OC4CCN(CCOC)CC4)c(F)c3)n2)o1
• InChI: InChI=1S/C31H37FN6O5/c1-5-33-31-37-28(20-16-23(40-3)19-24(17-20)41-4)29(43-31)26-8-11-34-30(36-26)35-21-6-7-27(25(32)18-21)42-22-9-12-38(13-10-22)14-15-39-2/h6-8,11,16-19,22H,5,9-10,12-15H2,1-4H3,(H,33,37)(H,34,35,36)
• InChIKey: OYVBHRCCHNSDTL-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 116.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	592.67
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethoxyphenyl)-N-ethyl-5-[2-[3-fluoro-4-[1-(2-methoxyethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-oxazol-2-amine?

The IUPAC name of 4-(3,5-dimethoxyphenyl)-N-ethyl-5-[2-[3-fluoro-4-[1-(2-methoxyethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-oxazol-2-amine (CID 25218226) is 4-(3,5-dimethoxyphenyl)-N-ethyl-5-[2-[3-fluoro-4-[1-(2-methoxyethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-oxazol-2-amine.

What is the SMILES notation for 4-(3,5-dimethoxyphenyl)-N-ethyl-5-[2-[3-fluoro-4-[1-(2-methoxyethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-oxazol-2-amine?

The canonical SMILES for 4-(3,5-dimethoxyphenyl)-N-ethyl-5-[2-[3-fluoro-4-[1-(2-methoxyethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-oxazol-2-amine is CCNc1nc(-c2cc(OC)cc(OC)c2)c(-c2ccnc(Nc3ccc(OC4CCN(CCOC)CC4)c(F)c3)n2)o1.

What is the InChIKey of 4-(3,5-dimethoxyphenyl)-N-ethyl-5-[2-[3-fluoro-4-[1-(2-methoxyethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-oxazol-2-amine?

The InChIKey is OYVBHRCCHNSDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O5/c1-5-33-31-37-28(20-16-23(40-3)19-24(17-20)41-4)29(43-31)26-8-11-34-30(36-26)35-21-6-7-27(25(32)18-21)42-22-9-12-38(13-10-22)14-15-39-2/h6-8,11,16-19,22H,5,9-10,12-15H2,1-4H3,(H,33,37)(H,34,35,36).

What are the key properties of 4-(3,5-dimethoxyphenyl)-N-ethyl-5-[2-[3-fluoro-4-[1-(2-methoxyethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-oxazol-2-amine?

4-(3,5-dimethoxyphenyl)-N-ethyl-5-[2-[3-fluoro-4-[1-(2-methoxyethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-oxazol-2-amine has a molecular weight of 592.67 g/mol, XLogP of 5.62, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-dimethoxyphenyl)-N-ethyl-5-[2-[3-fluoro-4-[1-(2-methoxyethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-oxazol-2-amine is sourced from PubChem (CID 25218226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).